3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline

C13H18N4O — CID 62019074

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline
SMILESCc1ccc(N)c(C)c1OCc1nnc(C)n1C
InChIInChI=1S/C13H18N4O/c1-8-5-6-11(14)9(2)13(8)18-7-12-16-15-10(3)17(12)4/h5-6H,7,14H2,1-4H3
InChIKeyRHMCJJAGLDFLTA-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.90
Rot. Bonds3

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline (PubChem CID 62019074) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline
PubChem CID62019074
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline
SMILESCc1ccc(N)c(C)c1OCc1nnc(C)n1C
InChIInChI=1S/C13H18N4O/c1-8-5-6-11(14)9(2)13(8)18-7-12-16-15-10(3)17(12)4/h5-6H,7,14H2,1-4H3
InChIKeyRHMCJJAGLDFLTA-UHFFFAOYSA-N
XLogP1.90
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline (CID 62019074) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline is Cc1ccc(N)c(C)c1OCc1nnc(C)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline?
The InChIKey is RHMCJJAGLDFLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-8-5-6-11(14)9(2)13(8)18-7-12-16-15-10(3)17(12)4/h5-6H,7,14H2,1-4H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline has a molecular weight of 246.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline is sourced from PubChem (CID 62019074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).